bulk:  Mg hcp 3.2027793
catoi: 0.991824332358
subst:  Al 3.353
v1: 11796.9777571
n1: 512
v1pa: 23.0409721818
ene0: -773.17852
ene0pa: -1.51011429688
subst n: 13
ene1nm: -775.4912
ene1nmf: -0.469794296875
ene2m: -775.69753
ene2mf: -0.676124296875
ene3v: -775.69773
ene3vf: -0.676324296875
esubf: -0.676324296875
V4: 11792.4151293
vintf:  18.4783443971
vintfr:  0.801977635811
